2-(2-methoxyethyl)-9-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 626534
• Molecular Formular: C19H30N4O3
• Molecular Mass: 362.4665
• Monoisotopic Mass: 362.23179084
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCn1ncc(c1)C)CC2)CCOC
• Canonical SMILES: COCCN1CC2(CCN(CC2)C(=O)CCn2ncc(c2)C)CCC1=O
• InChI: InChI=1S/C19H30N4O3/c1-16-13-20-23(14-16)8-4-18(25)21-9-6-19(7-10-21)5-3-17(24)22(15-19)11-12-26-2/h13-14H,3-12,15H2,1-2H3
• InChIKey: LIBZDQQOIPNUNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethyl)-9-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-methoxyethyl)-9-[3-(4-methylpyrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-methoxyethyl)-9-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.1073775
• LogD (pH = 7.4): 0.10749911
• Log P: 0.10750066
• Molar Refractivity: 110.6078 cm^3
• Polarizability: 38.20783 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.66
• LOG S: -2.41
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6